2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C26H34N2O6S — CID 22596200

IUPAC2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2ccc3[nH]ccc3c2)C(COC(C)(C)C)C(=O)O)c(C)c1C
InChIInChI=1S/C26H34N2O6S/c1-16-12-23(33-7)17(2)18(3)24(16)35(31,32)28(22(25(29)30)15-34-26(4,5)6)14-19-8-9-21-20(13-19)10-11-27-21/h8-13,22,27H,14-15H2,1-7H3,(H,29,30)
InChIKeyCPTNWWPKZYKPQB-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.56
Rot. Bonds9

About 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 22596200) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID22596200
Molecular FormulaC26H34N2O6S
Molecular Weight502.63 g/mol
Exact Mass502.21
IUPAC Name2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2ccc3[nH]ccc3c2)C(COC(C)(C)C)C(=O)O)c(C)c1C
InChIInChI=1S/C26H34N2O6S/c1-16-12-23(33-7)17(2)18(3)24(16)35(31,32)28(22(25(29)30)15-34-26(4,5)6)14-19-8-9-21-20(13-19)10-11-27-21/h8-13,22,27H,14-15H2,1-7H3,(H,29,30)
InChIKeyCPTNWWPKZYKPQB-UHFFFAOYSA-N
XLogP4.56
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 22596200) is 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is COc1cc(C)c(S(=O)(=O)N(Cc2ccc3[nH]ccc3c2)C(COC(C)(C)C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is CPTNWWPKZYKPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-16-12-23(33-7)17(2)18(3)24(16)35(31,32)28(22(25(29)30)15-34-26(4,5)6)14-19-8-9-21-20(13-19)10-11-27-21/h8-13,22,27H,14-15H2,1-7H3,(H,29,30).
What are the key properties of 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 502.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 22596200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).